Kjellmanianone
PubChem CID: 335090
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| Compound Synonyms | 76280-92-7, KJELLMANIANONE, NSC343255, DTXSID50319275, AG-H-04339, NSC-343255, Q63396191, 5-HYDROXY-5-METHOXYCARBONYL-3-METHOXYCYCLOPENT-2-EN-1-ONE |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (1R)-1-hydroxy-4-methoxy-2-oxocyclopent-3-ene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C8H10O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YGCFLXLGPRNGTJ-MRVPVSSYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.743 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.124 |
| Compound Name | Kjellmanianone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 186.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5379105999999998 |
| Inchi | InChI=1S/C8H10O5/c1-12-5-3-6(9)8(11,4-5)7(10)13-2/h3,11H,4H2,1-2H3/t8-/m1/s1 |
| Smiles | COC1=CC(=O)[C@](C1)(C(=O)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Conifera (Plant) Rel Props:Source_db:cmaup_ingredients